[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone

C13H16ClNO — CID 10014405

IUPAC[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(CCl)c1)N1CCCCC1
InChIInChI=1S/C13H16ClNO/c14-10-11-5-4-6-12(9-11)13(16)15-7-2-1-3-8-15/h4-6,9H,1-3,7-8,10H2
InChIKeyBXLNHFVIUOMFIA-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.05
Rot. Bonds2

About [3-(chloromethyl)phenyl]-piperidin-1-ylmethanone

[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone (PubChem CID 10014405) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is [3-(chloromethyl)phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
PubChem CID10014405
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(CCl)c1)N1CCCCC1
InChIInChI=1S/C13H16ClNO/c14-10-11-5-4-6-12(9-11)13(16)15-7-2-1-3-8-15/h4-6,9H,1-3,7-8,10H2
InChIKeyBXLNHFVIUOMFIA-UHFFFAOYSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478
[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone
CID 60950033
[3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 2794604
1-[3-(chloromethyl)benzoyl]piperidine-4-carboxamide
CID 43333364
azepan-1-yl-[3-(methylsulfanylmethyl)phenyl]methanone
CID 60667458
[3-(chloromethyl)phenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835706
[3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone
CID 114218306
ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43156402
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 10828160
[3-(piperazin-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 10755739
3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile
CID 115347859
[3-(2,2-dimethylpentyl)phenyl]-piperidin-1-ylmethanone
CID 126764258

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-(chloromethyl)phenyl]-piperidin-1-ylmethanone (CID 10014405) is [3-(chloromethyl)phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-(chloromethyl)phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-(chloromethyl)phenyl]-piperidin-1-ylmethanone is O=C(c1cccc(CCl)c1)N1CCCCC1.
What is the InChIKey of [3-(chloromethyl)phenyl]-piperidin-1-ylmethanone?
The InChIKey is BXLNHFVIUOMFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c14-10-11-5-4-6-12(9-11)13(16)15-7-2-1-3-8-15/h4-6,9H,1-3,7-8,10H2.
What are the key properties of [3-(chloromethyl)phenyl]-piperidin-1-ylmethanone?
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone has a molecular weight of 237.73 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 10014405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).